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physics.chem-ph2026
DeepHartree: A Poisson-Coupled Neural Field for One-Shot Density Functional Theory
Jiankun Wu, Jinming Fan, Chao Qian +1
Density functional theory (DFT) with linear combinations of atomic orbitals (LCAO) is costly because of Coulomb-matrix construction and self-consistent-field (SCF) iterations. We i…
physics.chem-ph2026
ChemFlow:A Hierarchical Neural Network for Multiscale Representation Learning in Chemical Mixtures
Jinming Fan, Chao Qian, Wilhelm T. S. Huck +2
Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of in…